Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol. / Koll, A.; Melikova, S. M.; Karpfen, A.; Wolschann, P.
в: Journal of Molecular Structure, Том 559, № 1-3, 07.01.2001, стр. 127-145.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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TY - JOUR
T1 - Spectroscopic and structural consequences of intramolecular hydrogen bond formation in ortho-dimethylaminomethylphenol
AU - Koll, A.
AU - Melikova, S. M.
AU - Karpfen, A.
AU - Wolschann, P.
N1 - Funding Information: The authors wish to thank the ÖAD for financial support within the Polish–Austrian exchange program (17/98 and 22/2000), and E. Liedl and V. Stummer for technical assistance. S.M. thanks the Russian Foundation for Basic Research (project N 97-03-33658a).
PY - 2001/1/7
Y1 - 2001/1/7
N2 - Ab initio and density functional calculations are applied to analyse the structure of the Mannich base ortho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed.
AB - Ab initio and density functional calculations are applied to analyse the structure of the Mannich base ortho-dimethylaminomethylphenol with emphasis on a detailed description of the properties of the intramolecular hydrogen bond. The calculated structures of the components, phenol and dimethylbenzylamine, are compared to the geometries of the hydrogen-bonded and open forms of the Mannich base. Additionally, the gas-phase infrared spectra of the Mannich base and of dimethylbenzylamine are presented. The experimental spectra are confronted with theoretical infrared spectra and interpreted with the aid of a detailed normal coordinate analysis. Trends in the modifications of computed harmonic force constants upon closure of the intramolecular hydrogen bond are monitored and discussed.
KW - Ab initio calculations
KW - DFT methods
KW - Dimethylbenzylamine
KW - Gas-phase IR spectra
KW - Intramolecular hydrogen bonding
KW - Mannich bases
KW - Ortho-dimethylaminomethylphenol
UR - http://www.scopus.com/inward/record.url?scp=0035819299&partnerID=8YFLogxK
U2 - 10.1016/S0022-2860(00)00682-7
DO - 10.1016/S0022-2860(00)00682-7
M3 - Article
AN - SCOPUS:0035819299
VL - 559
SP - 127
EP - 145
JO - Journal of Molecular Structure
JF - Journal of Molecular Structure
SN - 0022-2860
IS - 1-3
ER -
ID: 90571637